5-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 605702
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H24N4O2S2/c1-3-7-19-8-4-9-20-15(12-19)10-14(18-20)11-17-24(21,22)16-6-5-13(2)23-16/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3
• InChIKey: MZHKTPNTXJGCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: 5-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-2-sulfonamide
• 别名: 5-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.1858635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6692603
• LogD (pH = 7.4): 1.0618806
• Log P: 1.8986751
• 摩尔折射率: 108.0176 cm^3
• 极化性: 37.928234 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5